Canonical Smiles : C1=Cc(=C(C=C1C=Cc(=O)C2=C(C=C(C=C2)O)O)Oc3C(C(C(C(O3)Co)O)O)O)O
Inchi Key : Rhwjrxhbnydton-Rwgofxmdsa-N
IUPAC : (E)-1-(2,4-Dihydroxyphenyl)-3-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Prop-2-En-1-One
Pubchem ID : 42607524
Smiles : O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)c1ccc(O)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 412.913
Density : 1.051
nHA : 10
nHD : 7
nRot : 6
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 5
TPSA : 177.14
logS : -2.949
logP: 0.254
logD7.4 : 0.853
ABSORPTION
Caco-2 Permeability : -6.271
MDCK Permeability : 0.0000063205
Pgp-inhibitor : 0.001
Pgp-substrate : 0.507
HIA : 0.726
F20% : 0.051
F30% : 0.998
DISTRIBUTION
PPB : 0.970636
VD : 0.591
BBB Penetration : 0.455
Fu : 0.0294
METABOLISM
CYP 1A2 inhibitor : 0.143
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.469
CYP 2D6 inhibitor : 0.077
CYP 2D6 substrate : 0.27
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.041
|
|
MEDICINAL CHEMISTRY
QED : 0.239
SAscore : 3.793
Fsp : 0.286
MCE-18 : 70.778
NPscore : 1.747
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.136
DILI : 0.685
AMES Toxicity : 0.812
Rat Oral Acute Toxicity : 0.366
FDAMDD : 0.032
Skin Sensitization : 0.748
Carcinogencity : 0.61
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.067
Bioconcentration Factor : 0.886
IGC50 : 4.86
LC50FM : 5.832
LC50DM : 5.527
NR-AR : 0.028
NR-AR-LBD: 0.652
NR-AhR : 0.88
NR-Aromatase : 0.835
NR-ER : 0.334
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.521
SR-ARE : 0.834
SR-ATAD5 : 0.503
SR-HSE : 0.912
SR-MMP : 0.939
SR-p53 : 0.866
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.214
t1/2 : 0.755
|